N-[[4-fluoro-2-(2-phenylethynyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine

C19H14FN3S — CID 168619089

IUPACN-[[4-fluoro-2-(2-phenylethynyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
SMILESCc1csc(NN=Cc2ccc(F)cc2C#Cc2ccccc2)n1
InChIInChI=1S/C19H14FN3S/c1-14-13-24-19(22-14)23-21-12-17-9-10-18(20)11-16(17)8-7-15-5-3-2-4-6-15/h2-6,9-13H,1H3,(H,22,23)
InChIKeyCZRKZPSQBQODSQ-UHFFFAOYSA-N
MW335.41 g/mol
LogP4.44
Rot. Bonds3

About N-[[4-fluoro-2-(2-phenylethynyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine

N-[[4-fluoro-2-(2-phenylethynyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine (PubChem CID 168619089) has the molecular formula C19H14FN3S and a molecular weight of 335.41 g/mol. Its IUPAC name is N-[[4-fluoro-2-(2-phenylethynyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[[4-fluoro-2-(2-phenylethynyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
PubChem CID168619089
Molecular FormulaC19H14FN3S
Molecular Weight335.41 g/mol
Exact Mass335.09
IUPAC NameN-[[4-fluoro-2-(2-phenylethynyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
SMILESCc1csc(NN=Cc2ccc(F)cc2C#Cc2ccccc2)n1
InChIInChI=1S/C19H14FN3S/c1-14-13-24-19(22-14)23-21-12-17-9-10-18(20)11-16(17)8-7-15-5-3-2-4-6-15/h2-6,9-13H,1H3,(H,22,23)
InChIKeyCZRKZPSQBQODSQ-UHFFFAOYSA-N
XLogP4.44
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzonitrile
CID 168616860
N-[[2-(difluoromethoxy)-4-fluorophenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619693
N-[(5-ethynyl-2-fluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619478
N-[(Z)-[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 7231876
N-[(4-ethyl-2-fluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617225
[[4-fluoro-2-(2-phenylethynyl)phenyl]methylideneamino]urea
CID 168533519
N-[(2-bromo-3-fluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168616988
N-[(4-bromo-3-chloro-2-fluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619608
N-[[3-(2,4-difluorophenyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617664
N-[(2-ethynyl-5-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577669
N-[[4-(difluoromethyl)-2,5-difluorophenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619252
N-[[2-iodo-5-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619493

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-2-(2-phenylethynyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The IUPAC name of N-[[4-fluoro-2-(2-phenylethynyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine (CID 168619089) is N-[[4-fluoro-2-(2-phenylethynyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[[4-fluoro-2-(2-phenylethynyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[[4-fluoro-2-(2-phenylethynyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine is Cc1csc(NN=Cc2ccc(F)cc2C#Cc2ccccc2)n1.
What is the InChIKey of N-[[4-fluoro-2-(2-phenylethynyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The InChIKey is CZRKZPSQBQODSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3S/c1-14-13-24-19(22-14)23-21-12-17-9-10-18(20)11-16(17)8-7-15-5-3-2-4-6-15/h2-6,9-13H,1H3,(H,22,23).
What are the key properties of N-[[4-fluoro-2-(2-phenylethynyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine?
N-[[4-fluoro-2-(2-phenylethynyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine has a molecular weight of 335.41 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-2-(2-phenylethynyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 168619089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).